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ASINEX-ZINC00091132

 MMsINC code: MMs00073353
Type: Ionized
Formula: C9H10NO5S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C9H11NO5S/c1-15-7-2-4-8(5-3-7)16(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=28.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.247 g/mol  logS: -1.52953  SlogP: -1.2766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899106  Sterimol/B1: 2.70285  Sterimol/B2: 3.06467  Sterimol/B3: 4.41932
  Sterimol/B4: 4.71649  Sterimol/L: 14.0534 
 
 Surface and Volume Properties
  Accessible surface: 429.145  Positive charged surface: 232.119  Negative charged surface: 197.026  Volume: 200.25
  Hydrophobic surface: 249.1  Hydrophilic surface: 180.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00073352
ASINEX-ZINC00091132